2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid

C13H11ClN2O3 — CID 95482947

IUPAC2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(-c2ncncc2CC(=O)O)c(Cl)c1
InChIInChI=1S/C13H11ClN2O3/c1-19-9-2-3-10(11(14)5-9)13-8(4-12(17)18)6-15-7-16-13/h2-3,5-7H,4H2,1H3,(H,17,18)
InChIKeyPHPKANQLMVUCFF-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.43
Rot. Bonds4

About 2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid

2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid (PubChem CID 95482947) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid
PubChem CID95482947
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(-c2ncncc2CC(=O)O)c(Cl)c1
InChIInChI=1S/C13H11ClN2O3/c1-19-9-2-3-10(11(14)5-9)13-8(4-12(17)18)6-15-7-16-13/h2-3,5-7H,4H2,1H3,(H,17,18)
InChIKeyPHPKANQLMVUCFF-UHFFFAOYSA-N
XLogP2.43
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-chloro-4-methoxyphenyl)-1H-imidazol-5-yl]acetic acid
CID 82304592
2-[4-(3-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid
CID 95482936
2-[4-(2-methoxy-3,5-dimethylphenyl)pyrimidin-5-yl]acetic acid
CID 82306329
4-(2,5-dimethoxyphenyl)pyrimidine-5-carboxylic acid
CID 82484332
2-[3-chloro-4-(3-methoxyphenyl)phenyl]acetic acid
CID 176516046
2-(5-methoxy-2-pyridin-4-ylphenyl)acetic acid
CID 11528862
methyl 4-chloro-1-(2-chloro-4-methoxyphenyl)isoquinoline-7-carboxylate
CID 67961988
3-(2-chloro-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117386929
2-[4-(2-chloro-5-methoxyphenyl)phenyl]acetic acid
CID 54758883
5-(2-chloro-4-methoxyphenyl)-4-ethyl-1,2-oxazole-3-carboxylic acid
CID 118514715
2-(2-chloro-4-methoxyphenyl)-3-methylpyridine
CID 42624977
2-chloro-5-(2-chloro-4-methoxyphenyl)-4-methylpyrimidine
CID 170925653

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid (CID 95482947) is 2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid is COc1ccc(-c2ncncc2CC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid?
The InChIKey is PHPKANQLMVUCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-19-9-2-3-10(11(14)5-9)13-8(4-12(17)18)6-15-7-16-13/h2-3,5-7H,4H2,1H3,(H,17,18).
What are the key properties of 2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid?
2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid has a molecular weight of 278.69 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-methoxyphenyl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 95482947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).